MMsINC Database Search


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MMsINC code: MMs01587561

Type: Neutral
Formula: C₁₇H₁₂F₃NO₅

SMILES:

FC(F)(F)c1ccc(cc1)C(OCC(=O)c1cc([N+](=O)[O-])c(cc1)C)=O

InChI:

InChI=1/C17H12F3NO5/c1-10-2-3-12(8-14(10)21(24)25)15(22)9-26-16(23)11-4-6-13(7-5-11)17(18,19)20/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.486 kcal/mol

Physical Properties
Molecular Weight: 367.279 g/mol	logS: -5.87311	SlogP: 4.27322	Reactive groups: 0

Topological Properties
Globularity: 0.00675779	Sterimol/B1: 2.50753	Sterimol/B2: 2.78873	Sterimol/B3: 3.36824
Sterimol/B4: 5.54139	Sterimol/L: 18.7498

Surface and Volume Properties
Accessible surface: 579.401	Positive charged surface: 225.314	Negative charged surface: 354.086	Volume: 295.375
Hydrophobic surface: 328.774	Hydrophilic surface: 250.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.